Information card for entry 1507091

Structure parameters

• Formula: C22 H28 O3
• Calculated formula: C22 H28 O3
• SMILES: O(c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)[C@@]2(O)C=C)C)C
• Title of publication: New ring-expansion reactions of hydroxy propenoyl cyclic compounds under palladium(0)/phosphine-catalyzed conditions
• Authors of publication: Nagao, Yoshimitsu; Tanaka, Satoru; Ueki, Akiharu; Kumazawa, Masunori; Goto, Satoru; Ooi, Takashi; Sano, Shigeki; Shiro, Motoo
• Journal of publication: Organic Letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 13
• Pages of publication: 2133 - 2136
• a: 7.407 ± 0.001 Å
• b: 7.833 ± 0.001 Å
• c: 30.59 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1774.8 ± 0.3 ų
• Cell temperature: 133.2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.337
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No